Spin-Coupled Generalized Valence Bond Theory: New Perspect i ves on the Electronic Structure of Molecules and Chemical Bonds

TH Dunning Jr, LT Xu, DL Cooper… - The Journal of …, 2021 - ACS Publications
Spin-Coupled Generalized Valence Bond (SCGVB) theory provides the foundation for a
comprehensive theory of the electronic structure of molecules. SCGVB theory offers a …

On the Bonding Nature of Ozone (O3) and Its Sulfur-Substituted Analogues SO2, OS2, and S3: Correlation between Their Biradical Character and Molecular …

E Miliordos, SS Xantheas - Journal of the American Chemical …, 2014 - ACS Publications
We investigate the bonding mechanism in ozone (O3) and its sulfur-substituted analogues,
SO2, OS2, and S3. By analyzing their ground-state multireference configuration interaction …

Insights into the electronic structure of molecules from generalized valence bond theory

TH Dunning Jr, LT Xu, TY Takeshita… - The Journal of …, 2016 - ACS Publications
In this article we describe the unique insights into the electronic structure of molecules
provided by generalized valence bond (GVB) theory. We consider selected prototypical …

Sulfur-containing radical anions formed by photolysis of thiosulfate: Quantum-chemical analysis

RG Fedunov, IP Pozdnyakov, EA Isaeva… - The Journal of …, 2023 - ACS Publications
The photochemistry of sodium thiosulfate (S2O32–) in aqueous solutions is rather
complicated. Several sulfur-containing radical anions are formed upon photoexcitation. Any …

Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2

TY Takeshita, BA Lindquist… - The Journal of Physical …, 2015 - ACS Publications
There are many well-known differences in the physical and chemical properties of ozone
(O3) and sulfur dioxide (SO2). O3 has longer and weaker bonds than O2, whereas SO2 has …

Phenylsulfinyl radical: Gas-phase generation, photoisomerization, and oxidation

J Xu, Z Wu, H Wan, G Deng, B Lu… - Journal of the …, 2018 - ACS Publications
Arylsulfinyl radicals are key intermediates in sulfoxide chemistry. The parent molecule,
phenylsulfinyl radical PhSO•, has been generated for the first time in the gas phase through …

Ozone and other 1, 3-dipoles: Toward a quantitative measure of diradical character

B Braïda, SE Galembeck… - Journal of Chemical Theory …, 2017 - ACS Publications
Ozone and its sulfur-substituted isomers are studied by means of the Breathing Orbital
Valence Bond ab initio method, with the objective of estimating their controversial diradical …

The Trifluoromethyl Sulfinyl and Oxathiyl Radicals

Z Wu, J Xu, G Deng, X Chu, L Sokolenko… - … A European Journal, 2018 - Wiley Online Library
Two hitherto unreported sulfur‐centered radicals CF3SO. and CF3OS. were generated in
the gas phase through high‐vacuum flash pyrolyses of sulfoxide CF3S (O) X (X= CF3, Cl …

[HTML][HTML] Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride

TH Dunning, LT Xu, TY Takeshita - The Journal of Chemical Physics, 2015 - pubs.aip.org
The number of singly occupied orbitals in the ground-state atomic configuration of an
element defines its nominal valence. For carbon and sulfur, with two singly occupied orbitals …

The nature of the SO bond of chlorinated sulfur–oxygen compounds

BA Lindquist, TH Dunning - Thom H. Dunning, Jr. A Festschrift from …, 2015 - Springer
Sulfur–oxygen chemistry encompasses a rich variety of chemical species and reactions.
Sulfur–oxygen bonds can be quite short and strong, and historically, there has been …